2,6-dimethylbenzoic acid

C9H10O2 — CID 12439

IUPAC2,6-dimethylbenzoic acid
SMILESCc1cccc(C)c1C(=O)O
InChIInChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKeyHCBHQDKBSKYGCK-UHFFFAOYSA-N
MW150.18 g/mol
LogP2.00
Rot. Bonds1

About 2,6-dimethylbenzoic acid

2,6-dimethylbenzoic acid (PubChem CID 12439) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is 2,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2,6-dimethylbenzoic acid
PubChem CID12439
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name2,6-dimethylbenzoic acid
SMILESCc1cccc(C)c1C(=O)O
InChIInChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKeyHCBHQDKBSKYGCK-UHFFFAOYSA-N
XLogP2.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylbenzoic acid?
The IUPAC name of 2,6-dimethylbenzoic acid (CID 12439) is 2,6-dimethylbenzoic acid.
What is the SMILES notation for 2,6-dimethylbenzoic acid?
The canonical SMILES for 2,6-dimethylbenzoic acid is Cc1cccc(C)c1C(=O)O.
What is the InChIKey of 2,6-dimethylbenzoic acid?
The InChIKey is HCBHQDKBSKYGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11).
What are the key properties of 2,6-dimethylbenzoic acid?
2,6-dimethylbenzoic acid has a molecular weight of 150.18 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylbenzoic acid is sourced from PubChem (CID 12439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).